2024-12-28_00000149
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ligand
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9E8M
Covalent inhibitor VVD-442 bound to the RAS binding domain (RBD) of PI3Ka;
X-ray diffraction 2.83Å
Protein #1
144 residues (99% resolved)
Raw Sequence ...
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMD
Canonical Sequence ...
NSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMD
Non polymer #2
A1BF9
InChI=1S/C23H27BrClFN2O5S2/c1-16(9-14-34(2,30)31)27-22(29)23(26)10-12-28(13-11-23)35(32,33)21-8-7-17(24)15-19(21)18-5-3-4-6-20(18)25/h3-8,15-16H,9-14H2,1-2H3,(H,27,29)/t16-/m0/s1
InChI=1S/C23H27BrClFN2O5S2/c1-16(9-14-34(2,30)31)27-22(29)23(26)10-12-28(13-11-23)35(32,33)21-8-7-17(24)15-19(21)18-5-3-4-6-20(18)25/h3-8,15-16H,9-14H2,1-2H3,(H,27,29)/t16-/m0/s1
SMILES: C[C@H](CCS(=O)(=O)C)NC(=O)C1(CCN(CC1)S(=O)(=O)c2ccc(cc2c3ccccc3Cl)Br)F
C[C@H](CCS(=O)(=O)C)NC(=O)C1(CCN(CC1)S(=O)(=O)c2ccc(cc2c3ccccc3Cl)Br)F
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%